2-propan-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole-3-carboxylic acid

C13H19NO2 — CID 82392344

IUPAC2-propan-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole-3-carboxylic acid
SMILESCC(C)c1[nH]c2c(c1C(=O)O)CCCCC2
InChIInChI=1S/C13H19NO2/c1-8(2)12-11(13(15)16)9-6-4-3-5-7-10(9)14-12/h8,14H,3-7H2,1-2H3,(H,15,16)
InChIKeyQPHVWSZLEPYBPN-UHFFFAOYSA-N
MW221.30 g/mol
LogP3.11
Rot. Bonds2

About 2-propan-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole-3-carboxylic acid

2-propan-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole-3-carboxylic acid (PubChem CID 82392344) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-propan-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-propan-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole-3-carboxylic acid
PubChem CID82392344
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name2-propan-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole-3-carboxylic acid
SMILESCC(C)c1[nH]c2c(c1C(=O)O)CCCCC2
InChIInChI=1S/C13H19NO2/c1-8(2)12-11(13(15)16)9-6-4-3-5-7-10(9)14-12/h8,14H,3-7H2,1-2H3,(H,15,16)
InChIKeyQPHVWSZLEPYBPN-UHFFFAOYSA-N
XLogP3.11
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 2-propan-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole-3-carboxylic acid?
The IUPAC name of 2-propan-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole-3-carboxylic acid (CID 82392344) is 2-propan-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-propan-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-propan-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole-3-carboxylic acid is CC(C)c1[nH]c2c(c1C(=O)O)CCCCC2.
What is the InChIKey of 2-propan-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole-3-carboxylic acid?
The InChIKey is QPHVWSZLEPYBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-8(2)12-11(13(15)16)9-6-4-3-5-7-10(9)14-12/h8,14H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 2-propan-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole-3-carboxylic acid?
2-propan-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole-3-carboxylic acid has a molecular weight of 221.30 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole-3-carboxylic acid is sourced from PubChem (CID 82392344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).